5281426
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 18 19  0     0  0  0  0  0  0999 V2000
   -0.0162    1.3461    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -2.8218    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.2783    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.6879   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -2.0874   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.7289    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.0870   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -2.1134    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -2.7852   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4425   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    2.0622    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.6133   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.2156    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.4058   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -3.8650   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.0440   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -3.0220   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxidanylchromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
umbelliferone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

> <PUBCHEM_IUPAC_INCHIKEY>
ORHBXUUXSCNDEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
162.031694

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
162.14214

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.031694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  5  8
11  12  8
4  5  8
4  6  8
4  8  8
5  7  8
6  10  8
7  9  8
8  11  8
9  10  8

$$$$